6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H41N7O2 — CID 174087090

About 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 174087090) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 174087090
• Molecular Formula: C29H41N7O2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.33
• IUPAC Name: 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(NC(C=C)[C@H](CCCCN)C(C)C)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C29H41N7O2/c1-6-17-35-27(37)22-18-31-28(32-23(7-2)21(19(4)5)11-9-10-16-30)34-26(22)36(35)24-13-12-20-14-15-29(38,8-3)25(20)33-24/h6-7,12-13,18-19,21,23,38H,1-2,8-11,14-17,30H2,3-5H3,(H,31,32,34)/t21-,23?,29-/m1/s1
• InChIKey: CJXOGNMEHRKBEE-LUNRBJMQSA-N
• XLogP: 4.07
• TPSA: 123.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 174087090) is 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(NC(C=C)[C@H](CCCCN)C(C)C)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is CJXOGNMEHRKBEE-LUNRBJMQSA-N. The full InChI is InChI=1S/C29H41N7O2/c1-6-17-35-27(37)22-18-31-28(32-23(7-2)21(19(4)5)11-9-10-16-30)34-26(22)36(35)24-13-12-20-14-15-29(38,8-3)25(20)33-24/h6-7,12-13,18-19,21,23,38H,1-2,8-11,14-17,30H2,3-5H3,(H,31,32,34)/t21-,23?,29-/m1/s1.

What are the key properties of 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 519.69 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4R)-8-amino-4-propan-2-yloct-1-en-3-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 174087090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).